Concepedia

Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)

Yuji Mochizuki, Katsumi Yamashita, Kaori Fukuzawa, Kazutomo Takematsu, Hirofumi Watanabe, Naoki Taguchi, Yoshio Okiyama, Misako Tsuboi, Tatsuya Nakano, Shigenori Tanaka

Chemical Physics Letters · 2010 · 52 citations · 41 references

DOI

Concepts

References

41

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

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General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +17

Toward a systematic molecular orbital theory for excited states

James B. Foresman, Martin Head‐Gordon, John A. Pople et al. · The Journal of Physical Chemistry · 1992 · 2.4K citations

, , +11

Rational design of potent sialidase-based inhibitors of influenza virus replication

Mark von Itzstein, Wen‐Yang Wu, Gaik B. Kok et al. · Nature · 1993 · 1.9K citations

, , +16

Theoretical models incorporating electron correlation

John A. Pople, J. Stephen Binkley, Rolf Seeger · International Journal of Quantum Chemistry · 2009 · 1.6K citations

, , +17